7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

C9H9ClO4S2 — CID 116684826

IUPAC7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
SMILESCSc1cc2c(cc1S(=O)(=O)Cl)OCCO2
InChIInChI=1S/C9H9ClO4S2/c1-15-8-4-6-7(14-3-2-13-6)5-9(8)16(10,11)12/h4-5H,2-3H2,1H3
InChIKeyQDYSNZAJOYSUGB-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.11
Rot. Bonds2

About 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride

7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride (PubChem CID 116684826) has the molecular formula C9H9ClO4S2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride.

Molecular Properties

Compound Name7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
PubChem CID116684826
Molecular FormulaC9H9ClO4S2
Molecular Weight280.75 g/mol
Exact Mass279.96
IUPAC Name7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
SMILESCSc1cc2c(cc1S(=O)(=O)Cl)OCCO2
InChIInChI=1S/C9H9ClO4S2/c1-15-8-4-6-7(14-3-2-13-6)5-9(8)16(10,11)12/h4-5H,2-3H2,1H3
InChIKeyQDYSNZAJOYSUGB-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
7-(3-amino-2-chloro-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
CID 10991428
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
2,2-dimethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117453858
7-acetyl-2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
CID 43118893
5-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117473217
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
CID 88849014
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
CID 117381878

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The IUPAC name of 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride (CID 116684826) is 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride.
What is the SMILES notation for 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The canonical SMILES for 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride is CSc1cc2c(cc1S(=O)(=O)Cl)OCCO2.
What is the InChIKey of 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
The InChIKey is QDYSNZAJOYSUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S2/c1-15-8-4-6-7(14-3-2-13-6)5-9(8)16(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride?
7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride has a molecular weight of 280.75 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride is sourced from PubChem (CID 116684826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).